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Pr3P2H

Alexandria ALEX

Alex-ID: agm005803796 · Space group: Cmcm (#63)

Basic Information

Formula
Pr3P2H
Alex-ID
agm005803796
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
281.98
ų
Cell a
4.1012
Å
Cell b
6.8523
Å
Cell c
10.5158
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3P2H
Pr
6.00 · 50.0%
P
4.00 · 33.3%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0602
eV/atom
Formation energy
-1.1384
eV/atom
Corrected total energy
-70.4828
eV
Raw total energy
-70.4828
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0436
eV
DOS at Fermi level
8.8536
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1005_spg63

Decomposition

Pr6P5 Pr PrH2

Computed at

2023-07-10 03:59:06.901611

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005803796).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005803796
data_agm005803796
_cell_length_a     4.10120
_cell_length_b     6.85225
_cell_length_c     10.51580
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.41312
_cell_volume       281.97668
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pr1 Pr 0.64305 0.28609 0.92676 1.00000
  Pr2 Pr 0.91888 0.83777 0.75000 1.00000
  Pr3 Pr 0.64305 0.28609 0.57324 1.00000
  Pr4 Pr 0.08112 0.16223 0.25000 1.00000
  Pr5 Pr 0.35695 0.71391 0.07324 1.00000
  Pr6 Pr 0.35695 0.71391 0.42676 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  P2 P 0.00000 0.00000 0.50000 1.00000
  P3 P 0.74332 0.48664 0.25000 1.00000
  P4 P 0.25668 0.51336 0.75000 1.00000
  H1 H 0.46837 0.93673 0.25000 1.00000
  H2 H 0.53163 0.06327 0.75000 1.00000
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